(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride

C22H19Cl3N4OS — CID 44908898

About (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride (PubChem CID 44908898) has the molecular formula C22H19Cl3N4OS and a molecular weight of 493.85 g/mol. Its IUPAC name is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride.

Molecular Properties

• Compound Name: (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride
• PubChem CID: 44908898
• Molecular Formula: C22H19Cl3N4OS
• Molecular Weight: 493.85 g/mol
• Exact Mass: 492.03
• IUPAC Name: (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride
• SMILES: Cl.O=C(/C=C/c1ccccc1Cl)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C22H18Cl2N4OS.ClH/c23-17-7-8-19-20(14-17)30-22(26-19)28(12-3-11-27-13-10-25-15-27)21(29)9-6-16-4-1-2-5-18(16)24;/h1-2,4-10,13-15H,3,11-12H2;1H/b9-6+
• InChIKey: LINGKUYZWFJXHQ-MLBSPLJJSA-N
• XLogP: 6.36
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride?

The IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride (CID 44908898) is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccccc1Cl)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1.

What is the InChIKey of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride?

The InChIKey is LINGKUYZWFJXHQ-MLBSPLJJSA-N. The full InChI is InChI=1S/C22H18Cl2N4OS.ClH/c23-17-7-8-19-20(14-17)30-22(26-19)28(12-3-11-27-13-10-25-15-27)21(29)9-6-16-4-1-2-5-18(16)24;/h1-2,4-10,13-15H,3,11-12H2;1H/b9-6+;.

What are the key properties of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride?

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride has a molecular weight of 493.85 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 44908898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).